LAMMPS (18 Feb 2013)
Processor partition = 3
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
#   mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd

#log             none

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify	sort 0 0.0

# temperature

variable t equal 1800.0

# coordination number cutoff

variable r equal 2.835

# minimization parameters

variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1

# diamond unit cell

variable a equal 5.431
lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
lattice         custom 5.4310000000000000497                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431

region          myreg block     0 4                                 0 4                                 0 4
create_box      1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region myreg
Created 512 atoms

mass            1       28.06

group Si type 1
512 atoms in group Si

velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian

# make a vacancy

group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511

pair_style      sw
pair_coeff * * Si.sw Si

thermo          10

fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1

timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes

# equilibrate

run             100
Memory usage per processor = 2.0318 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    1802.5039    -2211.666            0   -2092.8401    12351.692 
      10    996.01982   -2158.3093            0    -2092.649    14285.475 
      20    590.09928   -2131.1531            0   -2092.2521    12113.964 
      30      1033.01   -2159.2522            0   -2091.1534    6860.4116 
      40    724.76581    -2137.281            0   -2089.5025    5999.4372 
      50    489.66604   -2120.8082            0   -2088.5281    6403.4234 
      60    960.70653   -2150.7394            0    -2087.407     5687.324 
      70    908.41498   -2145.7665            0   -2085.8813    8220.9655 
      80    796.82286   -2137.1227            0   -2084.5941    11307.153 
      90    1245.9045   -2164.9841            0   -2082.8507    11282.071 
     100    1083.0647   -2152.0805            0    -2080.682    12015.018 
Loop time of 0.199962 on 1 procs for 100 steps with 511 atoms

Pair  time (%) = 0.195804 (97.9207)
Neigh time (%) = 0.00138426 (0.692261)
Comm  time (%) = 0.000849485 (0.424824)
Outpt time (%) = 6.74725e-05 (0.0337427)
Other time (%) = 0.00185657 (0.92846)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0

# only output atoms near vacancy

compute coord all coord/atom $r
compute coord all coord/atom 2.8349999999999999645

#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4

compute  patom all pe/atom
compute  pe all reduce sum c_patom
compute  satom all stress/atom
compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

thermo_style custom step temp pe c_pe press v_press

compute         1 all event/displace 0.5

prd  2000 100 10 10 100 1 54985 temp $t      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1083.0647   -2211.0684   -2211.0684    7372.2593   -7372.2593 
     119    1083.0647   -2211.6557   -2211.6557    7411.1722   -7411.1722 
Loop time of 0.0556021 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1495.0763   -2129.2427   -2129.2427    17292.034   -17292.034 
     120    1695.6936   -2119.9568   -2119.9568    19395.276   -19395.276 
     130    1720.2165   -2112.5918   -2112.5918    19379.647   -19379.647 
     140    1792.9012   -2110.2027   -2110.2027    20162.681   -20162.681 
     150    1826.4633   -2110.1906   -2110.1906    19821.473   -19821.473 
     160    1707.1346   -2102.4592   -2102.4592    19283.638   -19283.638 
     170    1889.7308   -2106.7875   -2106.7875     19121.04    -19121.04 
     180    1726.1399   -2100.5051   -2100.5051    17912.961   -17912.961 
     190    1725.2909    -2094.183    -2094.183    17836.706   -17836.706 
     200    1797.4072   -2092.6159   -2092.6159    17749.283   -17749.283 
Loop time of 0.219582 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1797.4072   -2092.6159   -2092.6159    17749.283   -17749.283 
     110    1749.1865     -2088.09     -2088.09    17886.987   -17886.987 
     120     1730.091   -2085.5138   -2085.5138    16298.238   -16298.238 
     130    1725.5695   -2083.8602   -2083.8602    14810.515   -14810.515 
     140    1742.8337    -2083.604    -2083.604      14304.4     -14304.4 
     150    1755.1691   -2082.9974   -2082.9974    14289.749   -14289.749 
     160    1730.1652   -2079.9294   -2079.9294    14796.483   -14796.483 
     170      1746.47   -2079.5667   -2079.5667    14891.286   -14891.286 
     180    1867.6791   -2086.0994   -2086.0994    15143.089   -15143.089 
     190    1826.3577   -2081.9693   -2081.9693    14842.324   -14842.324 
     200    1890.4086   -2084.9324   -2084.9324    15298.464   -15298.464 
Loop time of 0.228683 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     200    1890.4086   -2084.9324   -2084.9324    15298.464   -15298.464 
     218    1890.4086   -2213.3051   -2213.3051    9595.2117   -9595.2117 
Loop time of 0.0460262 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     200    1890.4086    -2083.245    -2083.245    15721.201   -15721.201 
     210    1895.0321   -2082.3794   -2082.3794    16182.652   -16182.652 
     220    1967.6529    -2086.173    -2086.173    15532.872   -15532.872 
     230    1820.3126   -2075.6591   -2075.6591    15093.435   -15093.435 
     240    1713.4056   -2067.9324   -2067.9324    14623.702   -14623.702 
     250    1806.5325   -2073.3192   -2073.3192    13241.861   -13241.861 
     260    1838.2185     -2074.62     -2074.62    12793.039   -12793.039 
     270    1796.1907   -2071.1002   -2071.1002    13382.202   -13382.202 
     280    1855.3253   -2074.2821   -2074.2821    14014.125   -14014.125 
     290    1915.1832   -2077.5543   -2077.5543    15817.805   -15817.805 
     300    1943.8007   -2078.9069   -2078.9069    17664.976   -17664.976 
Loop time of 0.233072 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     300    1943.8007   -2078.9069   -2078.9069    17664.976   -17664.976 
     320    1943.8007   -2213.3262   -2213.3262    9968.2615   -9968.2615 
Loop time of 0.0541098 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1943.8007   -2078.9069   -2078.9069    17664.976   -17664.976 
     310     1830.358   -2077.8168   -2077.8168    14980.856   -14980.856 
     320    1816.8748    -2078.525    -2078.525    14548.875   -14548.875 
     330    1812.5384    -2078.949    -2078.949    13614.012   -13614.012 
     340    1854.3003   -2082.1223   -2082.1223    13185.902   -13185.902 
     350    1853.1764   -2085.2567   -2085.2567    12110.408   -12110.408 
     360    1853.1119   -2088.4344   -2088.4344    12224.055   -12224.055 
     370    1837.6042   -2090.6376   -2090.6376    11312.576   -11312.576 
     380    1790.0042   -2089.7364   -2089.7364     11726.39    -11726.39 
     390     1704.071   -2083.1405   -2083.1405    11697.254   -11697.254 
     400    1828.0893   -2084.6844   -2084.6844    12331.728   -12331.728 
Loop time of 0.226976 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1828.0893   -2084.6844   -2084.6844    12331.728   -12331.728 
     310    1818.7058   -2083.7777   -2083.7777    13364.201   -13364.201 
     320    1784.6932   -2081.2738   -2081.2738    13319.356   -13319.356 
     330    1781.3136   -2080.7661   -2080.7661    12726.586   -12726.586 
     340     1850.504   -2085.0411   -2085.0411     12804.72    -12804.72 
     350    1806.9896   -2081.9086   -2081.9086    12799.418   -12799.418 
     360    1797.0754    -2081.008    -2081.008    12932.182   -12932.182 
     370    1939.3485   -2090.1815   -2090.1815    12022.081   -12022.081 
     380     1833.459   -2083.0989   -2083.0989    12722.114   -12722.114 
     390    1767.2468   -2078.7079   -2078.7079     12994.83    -12994.83 
     400    1840.9497   -2083.5253   -2083.5253    12470.362   -12470.362 
Loop time of 0.227942 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     400    1840.9497   -2083.5253   -2083.5253    12470.362   -12470.362 
     418    1840.9497   -2213.3059   -2213.3059    9257.8757   -9257.8757 
Loop time of 0.046737 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     400    1840.9497   -2083.5253   -2083.5253    12470.362   -12470.362 
     410    1825.8375   -2082.5217   -2082.5217    12012.844   -12012.844 
     420    1723.3215   -2075.7602   -2075.7602    11394.557   -11394.557 
     430    1764.1446   -2078.4055   -2078.4055    9429.6621   -9429.6621 
     440    1722.8256   -2075.5423   -2075.5423    10622.932   -10622.932 
     450    1746.9424     -2076.92     -2076.92    11529.679   -11529.679 
     460    1837.7686   -2082.6258   -2082.6258    12192.008   -12192.008 
     470    1853.9148   -2083.4249   -2083.4249    13244.632   -13244.632 
     480    1853.6885   -2083.2159   -2083.2159    14116.299   -14116.299 
     490    1915.2224   -2087.1642   -2087.1642    14632.565   -14632.565 
     500    1936.7625   -2088.6317   -2088.6317    14188.134   -14188.134 
Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     500    1936.7625   -2088.6317   -2088.6317    14188.134   -14188.134 
     519    1936.7625   -2213.3032   -2213.3032    9913.4596   -9913.4596 
Loop time of 0.0458939 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     500    1936.7625   -2088.6317   -2088.6317    14188.134   -14188.134 
     510    1834.5516   -2082.0916   -2082.0916    13945.662   -13945.662 
     520    1805.8538     -2080.48     -2080.48    11915.304   -11915.304 
     530    1719.5829   -2075.0416   -2075.0416     10641.83    -10641.83 
     540    1700.9425   -2073.9843   -2073.9843    10638.084   -10638.084 
     550    1721.0296   -2075.3479   -2075.3479    10855.732   -10855.732 
     560     1792.256   -2080.0028   -2080.0028    10718.277   -10718.277 
     570     1816.469   -2081.5215   -2081.5215    12281.721   -12281.721 
     580    1898.1645   -2086.8779   -2086.8779    13891.519   -13891.519 
     590    1909.9896   -2087.7381   -2087.7381    15407.945   -15407.945 
     600    1905.9376   -2087.7136   -2087.7136    15536.218   -15536.218 
Loop time of 0.228947 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     600    1905.9376   -2087.7136   -2087.7136    15536.218   -15536.218 
     620    1905.9376   -2213.3226   -2213.3226    9705.2581   -9705.2581 
Loop time of 0.0514681 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     600    1905.9376   -2087.7136   -2087.7136    15536.218   -15536.218 
     610     1898.495   -2087.6161   -2087.6161    13863.644   -13863.644 
     620     1873.699   -2086.5202   -2086.5202    11778.817   -11778.817 
     630    1744.3676   -2078.5837   -2078.5837    11019.865   -11019.865 
     640    1681.2181   -2074.9263   -2074.9263    9815.9404   -9815.9404 
     650    1707.9678    -2077.065    -2077.065    10236.708   -10236.708 
     660    1719.4888   -2078.0855   -2078.0855    10716.295   -10716.295 
     670    1694.7476   -2076.6002   -2076.6002    10237.649   -10237.649 
     680    1773.8128   -2081.8591   -2081.8591     12034.22    -12034.22 
     690    1832.6905   -2085.7381   -2085.7381    12268.403   -12268.403 
     700    1872.2418   -2088.3939   -2088.3939    12841.871   -12841.871 
Loop time of 0.227463 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     700    1872.2418   -2088.3939   -2088.3939    12841.871   -12841.871 
     718    1872.2418   -2213.2732   -2213.2732    9469.3455   -9469.3455 
Loop time of 0.0468318 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     700    1872.2418   -2088.3939   -2088.3939    12841.871   -12841.871 
     710    1856.1726   -2087.4734   -2087.4734      12587.6     -12587.6 
     720    1809.0844   -2084.5719   -2084.5719    11962.825   -11962.825 
     730    1813.7498   -2085.1228   -2085.1228    12275.918   -12275.918 
     740    1778.4404   -2083.0339   -2083.0339    12609.945   -12609.945 
     750    1793.7621   -2084.2846   -2084.2846    12022.021   -12022.021 
     760     1756.218   -2082.0146   -2082.0146    11970.105   -11970.105 
     770    1788.1399   -2084.3038   -2084.3038    11486.204   -11486.204 
     780    1752.5386   -2082.1061   -2082.1061    11773.768   -11773.768 
     790    1737.5719   -2081.2139   -2081.2139    12812.397   -12812.397 
     800    1760.5292   -2082.7503   -2082.7503    13832.216   -13832.216 
Loop time of 0.229003 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     800    1760.5292   -2082.7503   -2082.7503    13832.216   -13832.216 
     817    1760.5292   -2213.2818   -2213.2818    8701.2542   -8701.2542 
Loop time of 0.0445819 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800    1760.5292   -2082.7503   -2082.7503    13832.216   -13832.216 
     810    1824.7855   -2084.3929   -2084.3929    13668.719   -13668.719 
     820    1712.4425   -2078.6074   -2078.6074     12847.66    -12847.66 
     830    1875.2236   -2083.5586   -2083.5586    12721.192   -12721.192 
     840    1802.2145   -2083.7392   -2083.7392    11989.282   -11989.282 
     850    1820.2177   -2085.1324   -2085.1324    11057.193   -11057.193 
     860    1730.3595   -2080.5914   -2080.5914    11507.405   -11507.405 
     870    1809.9784   -2081.2823   -2081.2823    12298.894   -12298.894 
     880    1803.9222   -2081.5723   -2081.5723    11947.359   -11947.359 
     890    1757.0085   -2078.7491   -2078.7491     12561.76    -12561.76 
     900     1809.447   -2079.3762   -2079.3762    12554.534   -12554.534 
Loop time of 0.229334 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800     1809.447   -2079.3762   -2079.3762    12554.534   -12554.534 
     810    1806.5101   -2079.1895   -2079.1895    11903.119   -11903.119 
     820    1785.2438   -2077.8038   -2077.8038    11702.485   -11702.485 
     830    1781.1685   -2077.5303   -2077.5303    12703.961   -12703.961 
     840      1863.47   -2082.9537   -2082.9537    13361.794   -13361.794 
     850    1879.7765   -2084.0849   -2084.0849    14480.503   -14480.503 
     860    1906.2551   -2086.0185   -2086.0185    14752.263   -14752.263 
     870    1882.1344   -2084.7545   -2084.7545    15091.996   -15091.996 
     880    1868.6595   -2084.3355   -2084.3355    14227.917   -14227.917 
     890    1806.8883   -2080.8098   -2080.8098    13418.625   -13418.625 
     900     1813.034   -2081.8053   -2081.8053    13267.308   -13267.308 
Loop time of 0.228557 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     900     1813.034   -2081.8053   -2081.8053    13267.308   -13267.308 
     917     1813.034   -2213.2328   -2213.2328    9058.7627   -9058.7627 
Loop time of 0.0433311 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     900     1813.034   -2081.8053   -2081.8053    13267.308   -13267.308 
     910      1790.47    -2080.925    -2080.925    13187.347   -13187.347 
     920    1773.8688   -2080.4392   -2080.4392    12634.894   -12634.894 
     930    1785.9855   -2081.8252   -2081.8252    12561.505   -12561.505 
     940    1801.3588   -2083.4277   -2083.4277    12028.691   -12028.691 
     950    1778.6138    -2082.521    -2082.521    12646.355   -12646.355 
     960    1764.4699   -2082.1518   -2082.1518    11945.626   -11945.626 
     970    1778.2914   -2083.5962   -2083.5962     11676.59    -11676.59 
     980    1763.0077   -2083.0977   -2083.0977     12675.07    -12675.07 
     990    1724.8156   -2081.0275   -2081.0275    12706.385   -12706.385 
    1000    1789.1021   -2085.6571   -2085.6571    12733.814   -12733.814 
Loop time of 0.228717 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1000    1789.1021   -2085.6571   -2085.6571    12733.814   -12733.814 
    1019    1789.1021   -2213.3142   -2213.3142    8903.9364   -8903.9364 
Loop time of 0.0541492 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1789.1021   -2085.6571   -2085.6571    12733.814   -12733.814 
    1010    1803.5662   -2086.2788   -2086.2788    12296.832   -12296.832 
    1020    1721.4631   -2081.4632   -2081.4632    12617.022   -12617.022 
    1030    1901.5059   -2088.5616   -2088.5616    13322.949   -13322.949 
    1040    1790.4919   -2088.3943   -2088.3943    11842.661   -11842.661 
    1050    1728.9375   -2084.1491   -2084.1491    11186.843   -11186.843 
    1060    1822.9805   -2086.1115   -2086.1115    11654.623   -11654.623 
    1070    1793.5987   -2086.1655   -2086.1655    11565.879   -11565.879 
    1080    1774.9684   -2085.0099   -2085.0099    11788.082   -11788.082 
    1090      1875.45   -2090.5357   -2090.5357    12023.082   -12023.082 
    1100    1770.2149   -2089.1678   -2089.1678    11314.012   -11314.012 
Loop time of 0.228125 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1770.2149   -2089.1678   -2089.1678    11314.012   -11314.012 
    1010    1751.5551   -2088.5144   -2088.5144    11418.611   -11418.611 
    1020    1783.4529   -2091.1906   -2091.1906    11869.563   -11869.563 
    1030     1724.468    -2087.853    -2087.853    11660.095   -11660.095 
    1040    1700.0952    -2086.721    -2086.721     10696.55    -10696.55 
    1050    1760.1423   -2091.0982   -2091.0982    9178.1354   -9178.1354 
    1060    1644.0734   -2083.7826   -2083.7826    9093.1125   -9093.1125 
    1070    1613.8056   -2081.9631   -2081.9631    9591.8493   -9591.8493 
    1080    1709.8502   -2088.2878   -2088.2878    9538.5577   -9538.5577 
    1090    1676.8021   -2085.9346   -2085.9346    10766.925   -10766.925 
    1100     1718.403   -2088.3484   -2088.3484    10949.517   -10949.517 
Loop time of 0.227946 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1100     1718.403   -2088.3484   -2088.3484    10949.517   -10949.517 
    1117     1718.403   -2213.2587   -2213.2587    8409.3544   -8409.3544 
Loop time of 0.045167 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1100     1718.403   -2088.3484   -2088.3484    10949.517   -10949.517 
    1110    1765.1951    -2090.924    -2090.924    10989.261   -10989.261 
    1120    1739.4922     -2088.58     -2088.58    11689.558   -11689.558 
    1130    1727.0447    -2086.942    -2086.942    12283.035   -12283.035 
    1140    1785.7915    -2089.784    -2089.784    11818.431   -11818.431 
    1150    1809.8869   -2090.1546   -2090.1546     10879.76    -10879.76 
    1160    1744.4121   -2084.5197   -2084.5197    11286.034   -11286.034 
    1170    1757.7394   -2084.0004   -2084.0004    11548.282   -11548.282 
    1180    1821.8601   -2086.7401   -2086.7401    11282.746   -11282.746 
    1190    1801.9718   -2084.0004   -2084.0004    11879.914   -11879.914 
    1200     1778.413   -2081.1797   -2081.1797    11763.504   -11763.504 
Loop time of 0.228988 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1200     1778.413   -2081.1797   -2081.1797    11763.504   -11763.504 
    1220     1778.413   -2213.2935   -2213.2935    8826.8778   -8826.8778 
Loop time of 0.056355 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1200     1778.413   -2081.1797   -2081.1797    11763.504   -11763.504 
    1210    1779.9735   -2080.1523   -2080.1523    11767.914   -11767.914 
    1220     1761.523   -2077.9508   -2077.9508    12102.479   -12102.479 
    1230     1799.751   -2079.6111   -2079.6111    11976.738   -11976.738 
    1240    1852.8341   -2082.3812   -2082.3812    12122.449   -12122.449 
    1250    1835.3624   -2080.6598   -2080.6598    12594.439   -12594.439 
    1260    1822.3142   -2079.3754   -2079.3754    12980.571   -12980.571 
    1270    1824.7898   -2079.2048   -2079.2048    13133.515   -13133.515 
    1280    1835.3097   -2079.6291   -2079.6291    13141.016   -13141.016 
    1290    1918.3152   -2084.9315   -2084.9315    12831.552   -12831.552 
    1300    1872.0268   -2081.8383   -2081.8383    12855.872   -12855.872 
Loop time of 0.229217 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1300    1872.0268   -2081.8383   -2081.8383    12855.872   -12855.872 
    1320    1872.0268   -2213.3016   -2213.3016    9471.4837   -9471.4837 
Loop time of 0.0549281 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1300    1872.0268   -2081.8383   -2081.8383    12855.872   -12855.872 
    1310    1842.2091   -2079.9447   -2079.9447    11930.547   -11930.547 
    1320    1839.1324   -2079.8702   -2079.8702    11520.211   -11520.211 
    1330    1781.5944   -2076.2294   -2076.2294    12517.772   -12517.772 
    1340    1808.2791   -2078.1377   -2078.1377    12331.797   -12331.797 
    1350    1825.5011   -2079.4214   -2079.4214    12959.817   -12959.817 
    1360    1805.1617   -2078.2612   -2078.2612    12283.097   -12283.097 
    1370    1794.2198   -2077.7174   -2077.7174    11854.379   -11854.379 
    1380    1856.0315   -2081.9959   -2081.9959    12222.656   -12222.656 
    1390    1830.6929   -2080.5837   -2080.5837    12676.219   -12676.219 
    1400    1787.3453   -2078.0218   -2078.0218    12795.723   -12795.723 
Loop time of 0.229278 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1400    1787.3453   -2078.0218   -2078.0218    12795.723   -12795.723 
    1419    1787.3453   -2213.3099   -2213.3099    8888.2838   -8888.2838 
Loop time of 0.0524161 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1400    1787.3453   -2083.1407   -2083.1407    12644.184   -12644.184 
    1410    1858.6264   -2088.1699   -2088.1699    13665.536   -13665.536 
    1420    1836.7078   -2087.1342   -2087.1342    13718.627   -13718.627 
    1430    1761.5946   -2082.6238   -2082.6238    13729.715   -13729.715 
    1440    1825.9335   -2087.3258   -2087.3258    13009.414   -13009.414 
    1450    1817.7629   -2087.2906   -2087.2906    12876.965   -12876.965 
    1460    1773.2189   -2084.9022   -2084.9022     12124.77    -12124.77 
    1470    1742.8153   -2083.4385   -2083.4385    11686.602   -11686.602 
    1480    1741.4145    -2083.843    -2083.843    11494.225   -11494.225 
    1490    1765.3668   -2085.8995   -2085.8995    11215.781   -11215.781 
    1500    1760.2197   -2086.0116   -2086.0116    11232.652   -11232.652 
Loop time of 0.228275 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1500    1760.2197   -2086.0116   -2086.0116    11232.652   -11232.652 
    1517    1760.2197    -2213.245    -2213.245    8696.1847   -8696.1847 
Loop time of 0.0442488 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1500    1760.2197   -2088.1491   -2088.1491    12985.172   -12985.172 
    1510    1927.1878   -2099.7308   -2099.7308    12023.236   -12023.236 
    1520    1616.4053   -2079.8776   -2079.8776    12507.037   -12507.037 
    1530    1598.2599   -2079.1598   -2079.1598    11597.301   -11597.301 
    1540    1792.8199   -2092.3519   -2092.3519    10302.629   -10302.629 
    1550    1633.2272   -2082.1258   -2082.1258    11028.733   -11028.733 
    1560    1596.4787   -2079.8411   -2079.8411    11401.206   -11401.206 
    1570    1803.3749   -2093.4571   -2093.4571    11211.847   -11211.847 
    1580    1632.0154   -2081.9939   -2081.9939    13381.635   -13381.635 
    1590    1718.3971    -2087.372    -2087.372    14772.258   -14772.258 
    1600     2048.734   -2108.6472   -2108.6472      14338.8     -14338.8 
Loop time of 0.229118 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1600     2048.734   -2108.6472   -2108.6472      14338.8     -14338.8 
    1618     2048.734   -2213.2799   -2213.2799    10685.447   -10685.447 
Loop time of 0.03898 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600     2048.734   -2108.6472   -2108.6472      14338.8     -14338.8 
    1610     1699.675   -2080.9037   -2080.9037    11840.386   -11840.386 
    1620    1817.4828   -2081.4111   -2081.4111    13490.885   -13490.885 
    1630    1813.0686   -2081.5266   -2081.5266    13881.909   -13881.909 
    1640    1779.9893   -2079.3276   -2079.3276    13857.386   -13857.386 
    1650    1937.4396   -2087.3853   -2087.3853    13788.514   -13788.514 
    1660    1762.8309   -2083.9296   -2083.9296    12151.903   -12151.903 
    1670     1791.277   -2082.2407   -2082.2407    12210.144   -12210.144 
    1680     1803.435   -2081.2765   -2081.2765    12398.317   -12398.317 
    1690    1802.7286   -2080.2585   -2080.2585      12311.1     -12311.1 
    1700    1825.8738   -2080.7812   -2080.7812    12487.488   -12487.488 
Loop time of 0.229152 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600    1825.8738   -2080.7812   -2080.7812    12487.488   -12487.488 
    1610    1818.7567   -2079.2051   -2079.2051    12961.247   -12961.247 
    1620    1853.2617   -2080.4774   -2080.4774    13334.998   -13334.998 
    1630    1845.6923   -2079.1003   -2079.1003    14024.126   -14024.126 
    1640    1842.4692    -2078.142    -2078.142     13972.69    -13972.69 
    1650    1932.9485   -2083.4976   -2083.4976    13927.397   -13927.397 
    1660    1891.8513   -2080.3519   -2080.3519    14382.688   -14382.688 
    1670    1871.3356   -2078.7396   -2078.7396    15250.018   -15250.018 
    1680    1889.0458   -2079.7669   -2079.7669    14923.552   -14923.552 
    1690    1896.2267   -2080.2296   -2080.2296    13037.903   -13037.903 
    1700    1836.5539   -2076.3875   -2076.3875    12688.151   -12688.151 
Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1700    1836.5539   -2076.3875   -2076.3875    12688.151   -12688.151 
    1716    1836.5539   -2213.2588   -2213.2588    9221.7377   -9221.7377 
Loop time of 0.042166 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1700    1836.5539   -2076.3875   -2076.3875    12688.151   -12688.151 
    1710    1859.5138   -2078.0746   -2078.0746    12410.243   -12410.243 
    1720    1819.1932   -2075.6335   -2075.6335    12724.601   -12724.601 
    1730    1813.3698    -2075.501    -2075.501    12702.894   -12702.894 
    1740    1840.4368   -2077.5556   -2077.5556    13145.533   -13145.533 
    1750     1872.195    -2079.983    -2079.983    13220.848   -13220.848 
    1760    1847.9633    -2078.804    -2078.804    13870.064   -13870.064 
    1770    1887.8505   -2081.9384   -2081.9384    15041.963   -15041.963 
    1780    1967.1648   -2087.8474   -2087.8474    14594.014   -14594.014 
    1790    1866.7002   -2082.0986   -2082.0986    13615.248   -13615.248 
    1800      1761.77   -2076.1141   -2076.1141    12320.655   -12320.655 
Loop time of 0.229012 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1800      1761.77   -2076.1141   -2076.1141    12320.655   -12320.655 
    1819      1761.77   -2213.2705   -2213.2705    8712.9668   -8712.9668 
Loop time of 0.042516 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1800      1761.77   -2076.1141   -2076.1141    12320.655   -12320.655 
    1810    1703.4947   -2073.1063   -2073.1063    12008.391   -12008.391 
    1820    1780.1034   -2078.8985   -2078.8985    11424.159   -11424.159 
    1830    1792.3191   -2080.4109   -2080.4109    11527.375   -11527.375 
    1840    1740.7982   -2077.6542   -2077.6542    13041.565   -13041.565 
    1850    1860.8658   -2086.1706   -2086.1706    14356.817   -14356.817 
    1860    1942.1014   -2092.2204   -2092.2204    14527.618   -14527.618 
    1870    1830.8975    -2085.683    -2085.683    15024.292   -15024.292 
    1880    1809.0262   -2085.0269   -2085.0269    14356.631   -14356.631 
    1890    1832.6706   -2087.3315   -2087.3315    13353.932   -13353.932 
    1900     1791.352   -2085.3156   -2085.3156    12909.588   -12909.588 
Loop time of 0.228083 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1900     1791.352   -2085.3156   -2085.3156    12909.588   -12909.588 
    1917     1791.352   -2213.2561   -2213.2561    8912.2973   -8912.2973 
Loop time of 0.044138 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900     1791.352   -2085.3156   -2085.3156    12909.588   -12909.588 
    1910    1839.8996   -2088.5949   -2088.5949    13946.912   -13946.912 
    1920    1728.8047   -2084.4404   -2084.4404     13398.47    -13398.47 
    1930    1844.6379   -2087.8523   -2087.8523    12606.037   -12606.037 
    1940    1750.4698   -2084.9552   -2084.9552    12830.245   -12830.245 
    1950    1777.4189   -2083.7326   -2083.7326    12890.868   -12890.868 
    1960    1757.0139   -2081.0743   -2081.0743     12928.49    -12928.49 
    1970    1815.4975   -2082.2189   -2082.2189    12590.606   -12590.606 
    1980    1820.5692   -2083.6914   -2083.6914    11259.175   -11259.175 
    1990    1760.8482    -2081.178    -2081.178    12204.966   -12204.966 
    2000    1888.8176   -2087.1036   -2087.1036    12717.455   -12717.455 
Loop time of 0.226744 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900    1888.8176   -2087.1036   -2087.1036    12717.455   -12717.455 
    1910    1835.8382   -2083.7475   -2083.7475    13543.202   -13543.202 
    1920    1838.6207   -2084.1142   -2084.1142    13995.434   -13995.434 
    1930    1844.8228   -2084.7395   -2084.7395     14254.28    -14254.28 
    1940    1809.1821   -2082.6216   -2082.6216    14113.256   -14113.256 
    1950    1866.6498   -2086.6639   -2086.6639    13152.916   -13152.916 
    1960     1854.176   -2086.1617   -2086.1617    11993.967   -11993.967 
    1970     1710.438   -2077.0061   -2077.0061    12356.799   -12356.799 
    1980    1713.8796   -2077.4442   -2077.4442    12066.558   -12066.558 
    1990    1830.1984   -2085.2536   -2085.2536    11224.423   -11224.423 
    2000    1745.1241   -2079.7516   -2079.7516    12000.282   -12000.282 
Loop time of 0.228773 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2000    1745.1241   -2079.7516   -2079.7516    12000.282   -12000.282 
    2018    1745.1241   -2213.2723   -2213.2723    8595.2359   -8595.2359 
Loop time of 0.047271 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2000    1745.1241   -2079.7516   -2079.7516    12000.282   -12000.282 
    2010    1764.5303   -2081.1092   -2081.1092    12533.707   -12533.707 
    2020    1803.9081   -2083.7299   -2083.7299    12751.448   -12751.448 
    2030    1839.3617   -2086.0949   -2086.0949    12814.216   -12814.216 
    2040    1868.2548   -2088.0926   -2088.0926    13020.533   -13020.533 
    2050    1793.5586   -2083.3252   -2083.3252    13251.553   -13251.553 
    2060    1775.5342   -2082.3028   -2082.3028    12783.678   -12783.678 
    2070    1851.6766    -2087.482    -2087.482    12508.389   -12508.389 
    2080    1855.9094   -2087.9994   -2087.9994    12382.735   -12382.735 
    2090    1728.9486   -2079.9079   -2079.9079    12119.774   -12119.774 
    2100    1750.5079   -2081.5748   -2081.5748    11279.495   -11279.495 
Loop time of 0.225841 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2100    1750.5079   -2081.5748   -2081.5748    11279.495   -11279.495 
    2119    1750.5079   -2213.2837   -2213.2837     8634.903    -8634.903 
Loop time of 0.0530138 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2100    1750.5079   -2081.5748   -2081.5748    11279.495   -11279.495 
Loop time of 7.17719 on 1 procs for 19 steps with 511 atoms

PRD stats:
  Dephase  time (%) = 1.35991 (18.9477)
  Dynamics time (%) = 4.57289 (63.7142)
  Quench   time (%) = 0.954329 (13.2967)
  Other    time (%) = 0.0748234 (1.04252)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 98
Dangerous builds = 0
